Ternary molybdenum sulfo-selenides alloy DS-MoSSe anode for high performance metal-ion batteries from first principles calculations

The development of multivalent metal-ion (Mg ion and Al ion) batteries with performance comparable to Li-ion batteries is hindered by the lack of suitable electrode materials. In this work, state-of-the-art first principle calculations reveal that a 2D double sandwich MoSSe (Ds-MoSSe), a novel electrode material, has a higher Mg and Al ion diffusion rate compared with bulk MoS₂. Theoretical results show that the bimetallic control strategy makes the metal atoms prefer to be adsorbed in the Ds-MoSSe owing to the strong binding energy. We assess the influence of the interlayer spacing on electronic, adsorption and ion migration properties. And we find the charge transfer from the intercalated metal ions to the Ds-MoSSe and the interactions between the ionic and covalent bonding between the Ds-MoSSe and the intercalated metal ions. What's more, micromechanical properties of the Ds-MoSSe are also assessed based on its mechanical performance parameters. Expanding the interlayer spacing improves the Young's modulus and ductility of the Ds-MoSSe, allowing it to withstand a larger structural change in the ion intercalation process. Our results suggest that the Ds-MoSSe is a promising electrode material and the study of the Ds-MoSSe with various interlayer distances opens a new direction of exploring electrodes for high-performance multivalent metal-ion batteries.